--- trunk/src/restraints/ThermoIntegrationForceManager.cpp	2005/04/15 22:04:00	507
+++ trunk/src/restraints/ThermoIntegrationForceManager.cpp	2006/08/31 22:34:49	1029
@@ -48,6 +48,11 @@
 #include "utils/OOPSEConstant.hpp"
 #include "utils/StringUtils.hpp"
 
+#ifdef IS_MPI
+#include <mpi.h>
+#define TAKE_THIS_TAG_REAL 2
+#endif //is_mpi
+
 namespace oopse {
   
   ThermoIntegrationForceManager::ThermoIntegrationForceManager(SimInfo* info): 
@@ -55,29 +60,31 @@ namespace oopse {
       currSnapshot_ = info_->getSnapshotManager()->getCurrentSnapshot();
       simParam = info_->getSimParams();
     
-      if (simParam->haveThermIntLambda()){
-	tIntLambda_ = simParam->getThermIntLambda();
+      if (simParam->haveThermodynamicIntegrationLambda()){
+	tIntLambda_ = simParam->getThermodynamicIntegrationLambda();
       }
       else{
 	tIntLambda_ = 1.0;
 	sprintf(painCave.errMsg,
-		"ThermoIntegration error: the transformation parameter (lambda) was\n"
-		"\tnot specified. OOPSE will use a default value of %f. To set\n"
-		"\tlambda, use the thermodynamicIntegrationLambda variable.\n",
+		"ThermoIntegration error: the transformation parameter\n"
+		"\t(lambda) was not specified. OOPSE will use a default\n"
+		"\tvalue of %f. To set lambda, use the \n"
+		"\tthermodynamicIntegrationLambda variable.\n",
 		tIntLambda_);
 	painCave.isFatal = 0;
 	simError();
       }
     
-      if (simParam->haveThermIntK()){
-	tIntK_ = simParam->getThermIntK();
+      if (simParam->haveThermodynamicIntegrationK()){
+	tIntK_ = simParam->getThermodynamicIntegrationK();
       }
       else{
 	tIntK_ = 1.0;
 	sprintf(painCave.errMsg,
-		"ThermoIntegration Warning: the tranformation parameter exponent\n"
-		"\t(k) was not specified. OOPSE will use a default value of %f.\n"
-		"\tTo set k, use the thermodynamicIntegrationK variable.\n",
+		"ThermoIntegration Warning: the tranformation parameter\n"
+		"\texponent (k) was not specified. OOPSE will use a default\n"
+		"\tvalue of %f. To set k, use the thermodynamicIntegrationK\n"
+		"\tvariable.\n",
 		tIntK_);
 	painCave.isFatal = 0;
 	simError();      
@@ -144,8 +151,9 @@ namespace oopse {
     tempTau = curSnapshot->statData.getTau();
     tempTau *= factor_;
     curSnapshot->statData.setTau(tempTau);
-
-    // do crystal restraint forces for thermodynamic integration
+#ifndef IS_MPI
+    // do the single processor crystal restraint forces for 
+    // thermodynamic integration
     if (simParam->getUseSolidThermInt()) {
       
       lrPot_ += restraint_->Calc_Restraint_Forces();
@@ -154,7 +162,53 @@ namespace oopse {
       vHarm_ = restraint_->getVharm();
       curSnapshot->statData[Stats::VHARM] = vHarm_;
     }
-    
+#else
+    double tempLRPot = 0.0;
+    double tempVHarm = 0.0;
+    MPI_Status ierr;
+    int nproc;
+    MPI_Comm_size(MPI_COMM_WORLD, &nproc);
+    vHarm_ = 0.0;
+
+    // do the MPI crystal restraint forces for each processor
+    if (simParam->getUseSolidThermInt()) {
+      tempLRPot = restraint_->Calc_Restraint_Forces();
+      tempVHarm = restraint_->getVharm();
+    }
+
+    // master receives and accumulates the restraint info
+    if (worldRank == 0) {
+      for(int i = 0 ; i < nproc; ++i) {
+	if (i == worldRank) {
+	  lrPot_ += tempLRPot;
+	  vHarm_ += tempVHarm;
+	} else {
+	  MPI_Recv(&tempLRPot, 1, MPI_REALTYPE, i, 
+		   TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr);
+	  MPI_Recv(&tempVHarm, 1, MPI_REALTYPE, i, 
+		   TAKE_THIS_TAG_REAL, MPI_COMM_WORLD, &ierr);
+	  lrPot_ += tempLRPot;
+	  vHarm_ += tempVHarm;
+	}
+      }
+
+      // give the final values to stats
+      curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_;
+      curSnapshot->statData[Stats::VHARM] = vHarm_;
+
+    } else {
+      // pack up and send the appropriate info to the master node
+      for(int j = 1; j < nproc; ++j) {
+     	if (worldRank == j) {
+
+	  MPI_Send(&tempLRPot, 1, MPI_REALTYPE, 0, 
+		   TAKE_THIS_TAG_REAL, MPI_COMM_WORLD);
+	  MPI_Send(&tempVHarm, 1, MPI_REALTYPE, 0, 
+		   TAKE_THIS_TAG_REAL, MPI_COMM_WORLD);
+	}
+      }
+    }
+#endif //is_mpi
   }
   
 }